Na2Zn2S3
Alexandria ALEXAlex-ID: agm003236809 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_45_spg15
Na2Zn2S3
2021-12-14 14:24:36.503882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003236809).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003236809
data_agm003236809
_cell_length_a 9.89777
_cell_length_b 9.89777
_cell_length_c 6.75221
_cell_angle_alpha 70.37221
_cell_angle_beta 70.37221
_cell_angle_gamma 83.04280
_cell_volume 586.82255
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.81161 0.98271 0.63371 1.00000
Na2 Na 0.01729 0.18839 0.86629 1.00000
Na3 Na 0.18839 0.01729 0.36629 1.00000
Na4 Na 0.98271 0.81161 0.13371 1.00000
Na5 Na 0.71755 0.28245 0.75000 1.00000
Na6 Na 0.28245 0.71755 0.25000 1.00000
Na7 Na 0.42953 0.57047 0.75000 1.00000
Na8 Na 0.57047 0.42953 0.25000 1.00000
Zn1 Zn 0.36224 0.20874 0.79907 1.00000
Zn2 Zn 0.79126 0.63776 0.70093 1.00000
Zn3 Zn 0.63776 0.79126 0.20093 1.00000
Zn4 Zn 0.20874 0.36224 0.29907 1.00000
Zn5 Zn 0.08332 0.54939 0.76028 1.00000
Zn6 Zn 0.45061 0.91668 0.73972 1.00000
Zn7 Zn 0.91668 0.45061 0.23972 1.00000
Zn8 Zn 0.54939 0.08332 0.26028 1.00000
S1 S 0.27380 0.42181 0.57144 1.00000
S2 S 0.57819 0.72620 0.92856 1.00000
S3 S 0.72620 0.57819 0.42856 1.00000
S4 S 0.42181 0.27380 0.07144 1.00000
S5 S 0.57826 0.14511 0.55533 1.00000
S6 S 0.85489 0.42174 0.94467 1.00000
S7 S 0.42174 0.85489 0.44467 1.00000
S8 S 0.14511 0.57826 0.05533 1.00000
S9 S 0.00494 0.76768 0.55736 1.00000
S10 S 0.23232 0.99506 0.94264 1.00000
S11 S 0.99506 0.23232 0.44264 1.00000
S12 S 0.76768 0.00494 0.05736 1.00000
